{
"ark": "ark:/c7614/q4kw58j1k",
"cas": null,
"chemspider_id": 34553659,
"doi": "10.17614/Q4KW58J1K",
"elements": [
"C",
"O"
],
"exact mass": 514.1838971600002,
"formula": "C27H30O10",
"inchi": "InChI=1S/C27H30O10/c1-7-11(2)25(29)36-17-12(3)13(4)23-27(30)24(37-23)21(32-6)20(31-5)22(28)26(27)9-33-19-16(26)14(17)8-15-18(19)35-10-34-15/h7-8,12-13,17,23-24,30H,9-10H2,1-6H3/b11-7-/t12-,13+,17-,23+,24-,26?,27?/m1/s1",
"inchikey": "VTMQDWWRUQRUCV-AXQKOXEDSA-N",
"iupac_name": "carbanide; carbon; (Z)-3,4-dimethoxybut-3-en-1-ol; λ1-carbane; λ2-carbane; (2Z)-3-methanidyloxypenta-2,4-dien-2-olate; methanolate; oxygen; prop-1-ene; dihydroxide",
"molecular mass": 514.5210999999997,
"name": "(4s,5s,6s,7r,8r)-4a-hydroxy-2,3-dimethoxy-6,7-dimethyl-1-oxo-4,4a,5,6,7,8-hexahydro-1h-4,5-epoxy-10,12,13-trioxabenzo[1,8]cycloocta[1,2,3-cd]-as-indacen-8-yl (2z)-2-methyl-2-butenoate",
"pm7": {
"alpha": [
"503.313254",
"-81.214560",
"3.521465",
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"385.045841",
"3.315901",
"3.521465",
"3.315901",
"260.312593"
],
"dipole": [
"7.169",
"5.258",
"-2.085"
],
"dipoleMoment": 9.131,
"heatOfFormation": 1684.35664,
"homo": -8.447,
"lumo": -2.696,
"orbitals": [
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"4.04991",
"4.11644",
"4.20171",
"4.40234",
"4.44910",
"4.48750",
"4.51756",
"4.64986",
"4.85806",
"4.99112",
"5.00604",
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],
"polarizability": 56.736724,
"rotational": [
"0.00637544",
"0.00285396",
"0.00217761"
],
"surfaceArea": 416.1,
"volume": 506.02
},
"pointGroup": "C1",
"pubchem_cid": "49770114",
"shortdoi": "10/f3fpxn",
"smiles": "C/C=C(\\C(=O)O[C@@H]1[C@H](C)[C@H](C)C2OC3C2(C2(c4c1cc1OCOc1c4OC2)C(=O)C(=C3OC)OC)O)/C",
"synonyms": "",
"tags": [
"alkene",
"enol_ether",
"hydrophilic",
"alkyl",
"alkyne",
"carbonyl",
"ketal",
"ring",
"ether"
],
"wiki": ""
}